2-[[2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-benzyl-N-methylacetamide

C27H27FN2O3 — CID 42860433

IUPAC2-[[2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-benzyl-N-methylacetamide
SMILESCC(=O)N1CCc2ccc(OCC(=O)N(C)Cc3ccccc3)cc2C1c1cccc(F)c1
InChIInChI=1S/C27H27FN2O3/c1-19(31)30-14-13-21-11-12-24(16-25(21)27(30)22-9-6-10-23(28)15-22)33-18-26(32)29(2)17-20-7-4-3-5-8-20/h3-12,15-16,27H,13-14,17-18H2,1-2H3
InChIKeyMCFJIKXHFPEVNK-UHFFFAOYSA-N
MW446.52 g/mol
LogP4.36
Rot. Bonds6

About 2-[[2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-benzyl-N-methylacetamide

2-[[2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-benzyl-N-methylacetamide (PubChem CID 42860433) has the molecular formula C27H27FN2O3 and a molecular weight of 446.52 g/mol. Its IUPAC name is 2-[[2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-benzyl-N-methylacetamide.

Molecular Properties

Compound Name2-[[2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-benzyl-N-methylacetamide
PubChem CID42860433
Molecular FormulaC27H27FN2O3
Molecular Weight446.52 g/mol
Exact Mass446.20
IUPAC Name2-[[2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-benzyl-N-methylacetamide
SMILESCC(=O)N1CCc2ccc(OCC(=O)N(C)Cc3ccccc3)cc2C1c1cccc(F)c1
InChIInChI=1S/C27H27FN2O3/c1-19(31)30-14-13-21-11-12-24(16-25(21)27(30)22-9-6-10-23(28)15-22)33-18-26(32)29(2)17-20-7-4-3-5-8-20/h3-12,15-16,27H,13-14,17-18H2,1-2H3
InChIKeyMCFJIKXHFPEVNK-UHFFFAOYSA-N
XLogP4.36
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-benzyl-N-methylpropanamide
CID 46058234
N-benzyl-2-[[2-(2,2-dimethylpropanoyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methylacetamide
CID 46058419
N-benzyl-2-[[(1S)-2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methylacetamide
CID 93336281
N-benzyl-2-[[2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methylacetamide
CID 46058481
(2R)-2-[[(1R)-2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-benzyl-N-methylbutanamide
CID 93291829
5-[[(1S)-2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-benzyl-N-methylfuran-2-carboxamide
CID 93336753
2-[[2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-(4-prop-2-enylpiperazin-1-yl)ethanone
CID 42860435
N-benzyl-2-(3-fluorophenoxy)-N-methylacetamide
CID 110755450
2-[[2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylacetamide
CID 46058522
N-ethyl-N-methyl-2-[[(1R)-2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide
CID 93334985
2-[[2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(pyridin-3-ylmethyl)propanamide
CID 46057722
2-[[2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-pyridin-2-ylethyl)propanamide
CID 42859999

Frequently Asked Questions

What is the IUPAC name of 2-[[2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-benzyl-N-methylacetamide?
The IUPAC name of 2-[[2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-benzyl-N-methylacetamide (CID 42860433) is 2-[[2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-benzyl-N-methylacetamide.
What is the SMILES notation for 2-[[2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-benzyl-N-methylacetamide?
The canonical SMILES for 2-[[2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-benzyl-N-methylacetamide is CC(=O)N1CCc2ccc(OCC(=O)N(C)Cc3ccccc3)cc2C1c1cccc(F)c1.
What is the InChIKey of 2-[[2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-benzyl-N-methylacetamide?
The InChIKey is MCFJIKXHFPEVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O3/c1-19(31)30-14-13-21-11-12-24(16-25(21)27(30)22-9-6-10-23(28)15-22)33-18-26(32)29(2)17-20-7-4-3-5-8-20/h3-12,15-16,27H,13-14,17-18H2,1-2H3.
What are the key properties of 2-[[2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-benzyl-N-methylacetamide?
2-[[2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-benzyl-N-methylacetamide has a molecular weight of 446.52 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-benzyl-N-methylacetamide is sourced from PubChem (CID 42860433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).